GROMACS version:2020
GROMACS modification: Yes/No
When I run the GMX, a error appears. And I don’t know how to solve it. Please give me a help for solving this problem. Thank you very much.
x_mpi grompp -f md_NPT.mdp -c waterbox.gro -p waterbox.top -o md.tpr
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
Hi, have you been able to solve this problem?
I’m currently working on a simulation and i get the same score.
It would help if you could describe your situation more in detail. Do you get any other output from the GROMACS simulations that would indicate a problem with the simulation? Does the simulation work if you are not running with MPI?